Example: Stress tensor¶
#! /bin/sh
$AMSBIN/ams << EOF
Task SinglePoint
Properties
StressTensor True
End
System
Atoms
Cl -3.27413732 17.07951309 11.46590854
Cl 4.99858729 7.77406309 8.27058240
Cl 7.93893730 1.53138691 1.69175208
Cl -0.33378731 10.83683691 4.88707823
Cl -2.62283362 13.61069415 10.36587591
Cl 4.34728360 4.30524415 9.37061503
Cl 7.28763360 5.00020585 2.79178471
Cl 0.31751639 14.30565585 3.78704560
O 4.45061833 13.97932690 12.65765874
O -2.72616836 4.67387690 7.07883220
O 0.21418165 4.63157310 0.50000189
O 7.39096834 13.93702310 6.07882842
O -1.67998789 17.02694622 9.23434128
O 3.40443787 7.72149622 10.50214966
O 6.34478788 1.58395378 3.92331935
O 1.26036211 10.88940378 2.65551097
N 4.96185602 15.23311375 10.79425410
N -3.23740605 5.92766375 8.94223683
N -0.29705604 3.37778625 2.36340652
N 7.90220603 12.68323625 4.21542379
N -3.32221694 15.80795330 8.17067339
N 5.04666692 6.50250330 11.56581755
N 7.98701692 2.80294670 4.98698724
N -0.38186693 12.10839670 1.59184307
C -0.32679732 16.36453927 1.01679137
C 7.93194732 7.05908927 5.56203894
C 4.99159731 2.24636073 12.14086925
C -3.26714733 11.55181073 7.59562168
C -5.39328055 16.22890128 13.03400342
C 7.11773052 6.92345128 6.70248752
C 10.05808053 2.38199872 0.12365721
C -2.45293054 11.68744872 6.45517311
C -4.37216311 17.17136634 12.83355801
C 6.09661309 7.86591634 6.90293293
C 9.03696309 1.43953366 0.32410262
C -1.43181310 10.74498366 6.25472770
C 1.70248570 18.21192289 0.58266919
C 5.90266429 8.90647289 5.99616113
C 2.96231428 0.39897711 12.57499144
C -1.23786431 9.70442711 7.16149950
C 0.87902994 18.33819101 1.69886377
C 6.72612005 9.03274101 4.87996654
C 3.78577004 0.27270899 11.45879685
C -2.06132007 9.57815899 8.27769408
C -0.14633860 17.41192898 1.91683916
C 7.75148859 8.10647898 4.66199116
C 4.81113858 1.19897102 11.24082147
C -3.08668861 10.50442102 8.49566947
C 4.84986903 15.05148082 12.15509818
C -3.12541905 5.74603082 7.58139276
C -0.18506905 3.55941918 1.00256245
C 7.79021904 12.86486918 5.57626787
C 4.61440419 14.34187564 9.75195839
C -2.88995421 5.03642564 9.98453255
C 0.05039580 4.26902436 3.40570224
C 7.55475420 13.57447436 3.17312807
C 4.58247005 14.85208549 8.44730031
C -2.85802008 5.54663549 11.28919063
C 0.08232993 3.75881451 4.71036032
C 7.52282006 13.06426451 1.86846999
C 4.26779809 13.98303068 7.35568214
C -2.54334812 4.67758068 12.38080880
C 0.39700189 4.62786932 5.80197849
C 7.20814810 13.93331932 0.77685183
C 3.93887163 12.61428732 7.61726689
C -2.21442166 3.30883732 12.11922405
C 0.72592835 5.99661268 5.54039374
C 6.87922164 15.30206268 1.03843657
C 3.97815795 12.13796146 8.95803769
C -2.25370797 2.83251146 10.77845325
C 0.68664204 6.47293854 4.19962293
C 6.91850795 15.77838854 2.37920738
C 4.32359175 12.97028648 10.00045258
C -2.59914177 3.66483648 9.73603836
C 0.34120824 5.64061352 3.15720804
C 7.26394176 14.94606352 3.42162227
C 4.28942782 14.42981754 6.00353018
C 3.31572217 5.12436754 0.57530013
C 0.37537216 4.18108246 7.15413044
C 1.34907781 13.48653246 12.58236050
C 3.97615998 13.57242106 4.97038766
C 3.62899001 4.26697106 1.60844266
C 0.68864001 5.03847894 8.18727297
C 1.03580997 14.34392894 11.54921797
C 3.59007048 12.23546834 5.23347477
C 4.01507951 2.93001834 1.34535554
C 1.07472951 6.37543166 7.92418585
C 0.64972047 15.68088166 11.81230509
C 3.57942798 11.76653922 6.53102913
C 4.02572201 2.46108922 0.04780119
C 1.08537200 6.84436078 6.62663150
C 0.63907797 16.14981078 13.10985944
C 4.86328541 16.31909827 8.22021245
C -3.13883544 7.01364827 11.51627848
C -0.19848543 2.29180173 4.93744817
C 7.80363542 11.59725173 1.64138214
C 6.18319075 16.77307697 8.13696214
C -4.45874078 7.46762697 11.59952880
C -1.51839077 1.83782303 5.02069849
C 9.12354076 11.14327303 1.55813182
C 6.47127249 18.15826947 7.97988541
C -4.74682251 8.85281947 11.75660552
C -1.80647250 0.45263053 5.17777521
C 9.41162249 9.75808053 1.40105510
C 5.44012509 0.45783580 7.89557438
C -3.71567511 9.76328580 11.84091656
C -0.77532511 18.15306420 5.26208625
C 8.38047510 8.84761420 1.31674406
C 4.08231117 0.04352873 8.00806247
C -2.35786119 9.34897873 11.72842846
C 0.58248881 18.56737127 5.14959815
C 7.02266118 9.26192127 1.42923216
C 3.78975298 17.26601588 8.19945668
C -2.06530301 7.96056588 11.53703426
C 0.87504700 1.34488412 4.95820394
C 6.73010299 10.65033412 1.62062637
C 3.00807658 0.97597001 7.97874488
C -1.28362661 10.28142001 11.75774606
C 1.65672340 17.63492999 5.17891575
C 5.94842659 8.32947999 1.39991457
C 1.70966983 0.56324775 8.18980271
C 0.01478015 9.86869775 11.54668822
C 2.95513015 18.04765225 4.96785791
C 4.65001984 8.74220225 1.61097240
C 1.42279470 17.81036064 8.43407994
C 0.30165527 8.50491064 11.30241100
C 3.24200528 0.80053936 4.72358069
C 4.36314471 10.10598936 1.85524962
C 2.43725297 16.87568784 8.42024007
C -0.71280299 7.57023784 11.31625087
C 2.22754702 1.73521216 4.73742056
C 5.37760297 11.04066216 1.84140975
C -2.04299433 15.99564634 8.63316111
C 3.76744431 6.69019634 11.10332983
C 6.70779432 2.61525366 4.52449952
C 0.89735568 11.92070366 2.05433080
C -1.12611526 14.81026883 8.42855071
C 2.85056524 5.50481883 11.30794023
C 5.79091525 3.80063117 4.72910992
C 1.81423474 13.10608117 1.84972040
C -1.31692395 13.65173092 9.18657854
C 3.04137392 4.34628092 10.54991240
C 5.98172393 4.95916908 3.97108209
C 1.62342606 14.26461908 2.60774822
C -0.49426876 12.53961138 9.04070240
C 2.21871874 3.23416138 10.69578854
C 5.15906874 6.07128862 4.11695822
C 2.44608125 15.37673862 2.46187209
C 0.53399491 12.57081639 8.09897786
C 1.19045507 3.26536639 11.63751308
C 4.13080508 6.04008361 5.05868276
C 3.47434492 15.34553361 1.52014755
C 0.73688489 13.71338210 7.32038359
C 0.98756508 4.40793210 12.41610735
C 3.92791509 4.89751790 5.83727704
C 3.67723490 14.20296790 0.74155328
C -0.08592033 14.82957584 7.48853697
C 1.81037030 5.52412584 12.24795396
C 4.75072031 3.78132416 5.66912365
C 2.85442968 13.08677416 0.90970666
H -0.66793224 11.65797166 9.64782399
H 2.39238221 2.35252166 10.08866695
H 5.33273222 6.95292834 3.50983664
H 2.27241777 16.25837834 3.06899367
H 1.17814887 11.70517867 7.97107323
H 0.54630111 2.39972867 11.76541770
H 3.48665112 6.90572133 5.18658739
H 4.11849887 16.21117133 1.39224292
H 1.53950361 13.73602312 6.58864369
H 0.18494637 4.43057312 13.14784725
H 3.12529637 4.87487688 6.56901694
H 4.47985362 14.18032688 0.00981338
H 0.06852126 15.71812944 6.87985591
H 1.65592872 6.41267944 12.85663502
H 4.59627872 2.89277056 6.27780471
H 3.00887127 12.19822056 0.30102560
H 7.02940811 14.91917221 7.69138939
H -5.30495813 5.61372221 12.04510154
H -2.36460812 3.69172779 5.46627123
H 9.96975812 12.99717779 1.11255908
H -3.04038236 18.48242810 7.92213380
H 4.76483234 9.17697810 11.81435714
H 7.70518235 0.12847190 5.23552682
H -0.10003236 9.43392190 1.34330349
H 5.65921598 1.51552308 7.75866896
H -3.93476601 10.82097308 11.97782198
H -0.99441600 17.09537692 5.39899166
H 8.59956599 7.78992692 1.17983865
H 3.22612999 2.02510401 7.78838638
H -1.50168002 11.33055401 11.94810456
H 1.43866999 16.58579599 5.36927424
H 6.16648000 7.28034599 1.20955607
H 0.89760454 1.28608561 8.17042888
H 0.82684544 10.59153561 11.56606205
H 3.76719545 17.32481439 4.98723174
H 3.83795454 8.01936439 1.59159857
H 0.39661775 17.50551993 8.63189857
H 1.32783222 8.20006993 11.10459237
H 4.26818223 1.10538007 4.52576205
H 3.33696776 10.41083007 2.05306826
H 2.21434665 15.82482508 8.59390958
H -0.48989667 6.51937508 11.14258136
H 2.45045334 2.78607492 4.56375105
H 5.15469666 12.09152492 2.01507926
H 4.57639152 15.45809159 5.79414173
H 3.02875847 6.15264159 0.78468859
H 0.08840846 3.15280841 7.36351890
H 1.63604151 12.45825841 12.37297204
H 4.02539579 13.92259271 3.94280751
H 3.57975421 4.61714271 2.63602280
H 0.63940420 4.68830729 9.21485311
H 1.08504578 13.99375729 10.52163782
H 3.30607699 11.58512640 4.40995342
H 4.29907301 2.27967640 2.16887690
H 1.35872300 7.02577360 8.74770721
H 0.36572698 16.33122360 10.98878373
H 3.28986843 10.73894681 6.74402515
H -1.56541845 1.43349681 12.99246579
H 1.37493156 7.87195319 6.41363548
H 6.23021843 17.17740319 0.16519484
H 3.74550631 11.09356333 9.15380170
H -2.02105634 1.78811333 10.58268924
H 0.91929367 7.51733667 4.00385893
H 6.68585632 16.82278667 2.57497138
H 4.35802904 12.59828784 11.01817560
H -2.63357907 3.29283784 8.71831534
H 0.30677094 6.01261216 2.13948502
H 7.29837905 15.31806216 4.43934529
H 5.18081420 16.17885133 10.49020037
H -3.45636423 6.87340133 9.24629056
H -0.51601422 2.43204867 2.66746025
H 8.12116421 11.73749867 3.91137006
H 9.42762559 15.63449202 1.17123747
H -1.82247560 6.32904202 5.40759284
H -4.76282560 2.97640798 11.98642316
H 6.48727558 12.28185798 7.75006778
H -0.79240888 17.50142328 2.78677788
H 8.39755887 8.19597328 3.79205244
H 5.45720886 1.10947672 10.37088275
H -3.73275889 10.41492672 9.36560819
H 1.04123418 0.53956949 2.40400293
H 6.56391581 9.84501949 4.17482738
H 3.62356581 18.07133051 10.75365769
H -1.89911583 8.76588051 8.98283325
H 2.50141739 0.31172726 0.40272646
H 5.10373261 9.61717726 6.17610385
H 2.16338260 18.29917274 12.75493416
H -0.43893262 8.99372274 6.98155677
End
Lattice
10.54550000 0.00000000 0.00000000
0.00000000 18.61090000 0.00000000
-5.88070002 0.00000000 13.15766063
End
End
Engine DFTB
Model DFTB3
ResourcesDir DFTB.org/3ob-3-1
DispersionCorrection D3-BJ
KSpace Quality=GammaOnly
EndEngine
EOF